ipconazole_RRS_CONF30_octanol

Title:	ipconazole_RRS_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436631
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
ipconazole_RRS_CONF30_octanol
Cl	5.280300	3.832687	-0.202096
O	-1.384088	-1.180890	1.627879
N	-1.251782	-2.850489	-0.538510
N	-1.722808	-3.696974	0.381489
N	0.034762	-4.593598	-0.666109
C	-1.661454	-0.550474	0.404527
C	-2.842838	0.451223	0.471634
C	-0.491668	0.405780	0.108693
C	-2.564180	1.419614	-0.690578
C	-1.045638	1.355151	-0.952756
C	-4.280680	-0.080541	0.497325
C	-1.893989	-1.572636	-0.742502
C	0.844743	-0.244397	-0.242538
C	-4.519473	-1.155003	1.555809
C	-5.254076	1.076090	0.716763
C	1.967375	0.755696	-0.245665
C	-0.206300	-3.400108	-1.156496
C	2.395533	1.363331	-1.422419
C	2.587987	1.124864	0.945854
C	3.409429	2.310833	-1.420016
C	3.604125	2.067478	0.970132
C	-0.920634	-4.725988	0.271864
C	4.006791	2.655274	-0.218878
H	-2.687761	0.993422	1.413855
H	-0.348708	0.974937	1.035964
H	-2.890532	2.431528	-0.451478
H	-3.122941	1.118994	-1.581261
H	-0.841375	0.969601	-1.955955
H	-0.572735	2.335910	-0.902874
H	-4.517223	-0.512392	-0.482736
H	-1.547346	-1.176816	-1.697008
H	-2.955460	-1.781394	-0.870409
H	0.788661	-0.713047	-1.228177
H	1.068447	-1.034227	0.478851
H	-1.952306	-1.948977	1.754072
H	-4.002971	-2.092876	1.340972
H	-4.212924	-0.818259	2.548701
H	-5.581282	-1.403261	1.610917
H	-6.286344	0.720845	0.721875
H	-5.179891	1.834463	-0.063785
H	-5.072504	1.568813	1.675585
H	0.335071	-2.911046	-1.950832
H	1.936112	1.094567	-2.366093
H	2.280909	0.664608	1.877761
H	3.727754	2.769647	-2.346549
H	4.076839	2.334961	1.905665
H	-1.030614	-5.603340	0.890122

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.734476
O2	C6	1.403904
O2	H35	0.963719
N3	N4	1.335964
N3	C12	1.444628
N3	C17	1.333049
N4	C22	1.309340
N5	C17	1.312634
N5	C22	1.345400
C6	C7	1.550345
C6	C12	1.553886
C6	C8	1.539590
C7	H24	1.098093
C7	C11	1.533239
C7	C9	1.538235
C8	C10	1.528026
C8	C13	1.527117
C8	H25	1.097364
C9	C10	1.542356
C9	H27	1.093573
C9	H26	1.089791
C10	H28	1.093975
C10	H29	1.089960
C11	C15	1.527563
C11	H30	1.096799
C11	C14	1.527049
C12	H32	1.089340
C12	H31	1.089916
C13	H34	1.092830
C13	C16	1.503495
C13	H33	1.092823
C14	H36	1.092033
C14	H37	1.092338
C14	H38	1.091837
C15	H41	1.093199
C15	H39	1.091697
C15	H40	1.090820
C16	C18	1.391865
C16	C19	1.393256
C17	H42	1.078533
C18	C20	1.387714
C18	H43	1.083431
C19	C21	1.386235
C19	H44	1.083782
C20	C23	1.384996
C20	H45	1.081806
C21	C23	1.386142
C21	H46	1.081771
C22	H47	1.078928

Solvation input


CPCM Dielectric	-0.02644545Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.16696479	Eh
Nuclear Repulsion	2095.71942870	Eh
Electronic Energy	-3495.88639349	Eh
One Electron Energy	-6075.28241411	Eh
Two Electron Energy	2579.39602062	Eh
Potential Energy	-2795.39835320	Eh
Kinetic Energy	1395.23138840	Eh
Virial Ratio	2.00353746
Dispersion correction	-0.026570981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.48786	41.74098	-1.74688
y	-5.38616	6.00722	0.62105
z	1.88709	-2.98987	-1.10279
μ [Debye]			5.48313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16696479	Eh
Final Single Point Energy	-1400.19353577
CPCM Dielectric	-0.02644545	Eh
Nuclear Repulsion	2095.7194287	Eh
Dispersion correction	-0.026570981	Eh

Report data

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